Struct qsym2::bindings::python::integrals::PyBasisShellContraction

pub struct PyBasisShellContraction {
    pub basis_shell: (String, bool, PyShellOrder),
    pub primitives: Vec<(f64, f64)>,
    pub cart_origin: [f64; 3],
    pub k: Option<[f64; 3]>,
}

Python-exposed structure to marshall basis shell contraction information between Rust and Python.

Constructor arguments

• basis_shell - A triplet of the form (angmom, cart, order) where:

  • angmom is a symbol such as "S" or "P" for the angular momentum of the shell,
  • cart is a boolean indicating if the functions in the shell are Cartesian (true) or pure / solid harmonics (false), and
  • order specifies how the functions in the shell are ordered:
    • if cart is true, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents;
    • if cart is false, order can be true for increasing-$m$ order, false for decreasing-$m$ order, or a list of $m$ values for custom order.

  Python type: tuple[str, bool, bool | Optional[list[tuple[int, int, int]]]].

• primitives - A list of tuples, each of which contains the exponent and the contraction coefficient of a Gaussian primitive in this shell. Python type: list[tuple[float, float]].

• cart_origin - A fixed-size list of length 3 containing the Cartesian coordinates of the origin $\mathbf{R}$ of this shell in Bohr radii. Python type: list[float].

• k - An optional fixed-size list of length 3 containing the Cartesian components of the $\mathbf{k}$ vector of this shell that appears in the complex phase factor $\exp[i\mathbf{k} \cdot (\mathbf{r} - \mathbf{R})]$. Python type: Optional[list[float]].

Fields

basis_shell: (String, bool, PyShellOrder)

A triplet of the form (angmom, cart, order) where: * angmom is a symbol such as "S" or "P" for the angular momentum of the shell, * cart is a boolean indicating if the functions in the shell are Cartesian (true) or pure / solid harmonics (false), and * order specifies how the functions in the shell are ordered: * if cart is true, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents; * if cart is false, order can be true for increasing-$m$ order, false for decreasing-$m$ order, or a list of $m$ values for custom order.

Python type: tuple[str, bool, bool | Optional[list[tuple[int, int, int]]]].

primitives: Vec<(f64, f64)>

A list of tuples, each of which contains the exponent and the contraction coefficient of a Gaussian primitive in this shell.

Python type: list[tuple[float, float]].

cart_origin: [f64; 3]

A fixed-size list of length 3 containing the Cartesian coordinates of the origin $\mathbf{R}$ of this shell in Bohr radii.

Python type: list[float].

k: Option<[f64; 3]>

An optional fixed-size list of length 3 containing the Cartesian components of the $\mathbf{k}$ vector of this shell that appears in the complex phase factor $\exp[i\mathbf{k} \cdot (\mathbf{r} - \mathbf{R})]$.

Python type: Optional[list[float]].

Implementations

impl PyBasisShellContraction

pub fn new( basis_shell: (String, bool, PyShellOrder), primitives: Vec<(f64, f64)>, cart_origin: [f64; 3], k: Option<[f64; 3]>, ) -> Self

Creates a new PyBasisShellContraction structure.

Arguments

• basis_shell - A triplet of the form (angmom, cart, order) where:

  • angmom is a symbol such as "S" or "P" for the angular momentum of the shell,
  • cart is a boolean indicating if the functions in the shell are Cartesian (true) or pure / solid harmonics (false), and
  • order specifies how the functions in the shell are ordered:
    • if cart is true, order can be None for lexicographic order, or a list of tuples (lx, ly, lz) specifying a custom order for the Cartesian functions where lx, ly, and lz are the $x$-, $y$-, and $z$-exponents;
    • if cart is false, order can be true for increasing-$m$ or false for decreasing-$m$ order.

  Python type: tuple[str, bool, bool | Optional[list[tuple[int, int, int]]]].

• primitives - A list of tuples, each of which contains the exponent and the contraction coefficient of a Gaussian primitive in this shell. Python type: list[tuple[float, float]].

• cart_origin - A fixed-size list of length 3 containing the Cartesian coordinates of the origin of this shell. Python type: list[float].

• k - An optional fixed-size list of length 3 containing the Cartesian components of the $\mathbf{k}$ vector of this shell. Python type: Optional[list[float]].

Trait Implementations

impl Clone for PyBasisShellContraction

fn clone(&self) -> PyBasisShellContraction

Returns a copy of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl HasPyGilRef for PyBasisShellContraction

type AsRefTarget = PyCell<PyBasisShellContraction>

Utility type to make Py::as_ref work.

impl IntoPy<Py<PyAny>> for PyBasisShellContraction

fn into_py(self, py: Python<'_>) -> PyObject

Performs the conversion.

impl PyClass for PyBasisShellContraction

type Frozen = False

Whether the pyclass is frozen.

impl PyClassImpl for PyBasisShellContraction

const IS_BASETYPE: bool = false

#[pyclass(subclass)]

const IS_SUBCLASS: bool = false

#[pyclass(extends=…)]

const IS_MAPPING: bool = false

#[pyclass(mapping)]

const IS_SEQUENCE: bool = false

#[pyclass(sequence)]

type BaseType = PyAny

Base class

type ThreadChecker = SendablePyClass<PyBasisShellContraction>

This handles following two situations:

type PyClassMutability = <<PyAny as PyClassBaseType>::PyClassMutability as PyClassMutability>::MutableChild

Immutable or mutable

type Dict = PyClassDummySlot

Specify this class has #[pyclass(dict)] or not.

type WeakRef = PyClassDummySlot

Specify this class has #[pyclass(weakref)] or not.

type BaseNativeType = PyAny

The closest native ancestor. This is PyAny by default, and when you declare #[pyclass(extends=PyDict)], it’s PyDict.

fn items_iter() -> PyClassItemsIter

fn doc(py: Python<'_>) -> PyResult<&'static CStr>

Rendered class doc

fn lazy_type_object() -> &'static LazyTypeObject<Self>

fn dict_offset() -> Option<isize>

fn weaklist_offset() -> Option<isize>

impl PyClassNewTextSignature<PyBasisShellContraction> for PyClassImplCollector<PyBasisShellContraction>

fn new_text_signature(self) -> Option<&'static str>

impl<'a, 'py> PyFunctionArgument<'a, 'py> for &'a PyBasisShellContraction

type Holder = Option<PyRef<'py, PyBasisShellContraction>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'a mut Self::Holder, ) -> PyResult<Self>

impl<'a, 'py> PyFunctionArgument<'a, 'py> for &'a mut PyBasisShellContraction

type Holder = Option<PyRefMut<'py, PyBasisShellContraction>>

fn extract( obj: &'a Bound<'py, PyAny>, holder: &'a mut Self::Holder, ) -> PyResult<Self>

impl PyMethods<PyBasisShellContraction> for PyClassImplCollector<PyBasisShellContraction>

fn py_methods(self) -> &'static PyClassItems

impl PyTypeInfo for PyBasisShellContraction

const NAME: &'static str = "PyBasisShellContraction"

Class name.

const MODULE: Option<&'static str> = ::core::option::Option::None

Module name, if any.

fn type_object_raw(py: Python<'_>) -> *mut PyTypeObject

Returns the PyTypeObject instance for this type.

fn type_object(py: Python<'_>) -> &PyType

👎Deprecated since 0.21.0: PyTypeInfo::type_object will be replaced by PyTypeInfo::type_object_bound in a future PyO3 version

Returns the safe abstraction over the type object.

fn type_object_bound(py: Python<'_>) -> Bound<'_, PyType>

Returns the safe abstraction over the type object.

fn is_type_of(object: &PyAny) -> bool

👎Deprecated since 0.21.0: PyTypeInfo::is_type_of will be replaced by PyTypeInfo::is_type_of_bound in a future PyO3 version

Checks if object is an instance of this type or a subclass of this type.

fn is_type_of_bound(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type or a subclass of this type.

fn is_exact_type_of(object: &PyAny) -> bool

👎Deprecated since 0.21.0: PyTypeInfo::is_exact_type_of will be replaced by PyTypeInfo::is_exact_type_of_bound in a future PyO3 version

Checks if object is an instance of this type.

fn is_exact_type_of_bound(object: &Bound<'_, PyAny>) -> bool

Checks if object is an instance of this type.

impl TryFrom<PyBasisShellContraction> for BasisShellContraction<f64, f64>

type Error = Error

The type returned in the event of a conversion error.

fn try_from(pybsc: PyBasisShellContraction) -> Result<Self, Self::Error>

Performs the conversion.

impl DerefToPyAny for PyBasisShellContraction